4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 569013
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1n(cc(n1)CN1C(c2n(ccc2)CC1)CC)c1ccccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-2-17-18-9-6-10-21(18)11-12-22(17)13-15-14-23(20-19-15)16-7-4-3-5-8-16/h3-10,14,17H,2,11-13H2,1H3
• InChIKey: OVJLZQOVYXDGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1-phenyl-1,2,3-triazole
• 别名: 1-ethyl-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4920313
• LogD (pH = 7.4): 3.3778603
• Log P: 3.4166641
• 摩尔折射率: 91.9166 cm^3
• 极化性: 35.607975 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4